4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride

C31H35Cl2N3O4S2 — CID 11585471

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride
SMILESCC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(=O)(=O)c1cccnc1.Cl.Cl
InChIInChI=1S/C31H33N3O4S2.2ClH/c1-22(2)39-30-19-26(14-15-28(30)31(36)34-40(37,38)27-9-6-17-32-20-27)24-12-10-23(11-13-24)16-18-33-21-29(35)25-7-4-3-5-8-25;;/h3-15,17,19-20,22,29,33,35H,16,18,21H2,1-2H3,(H,34,36);2*1H/t29-;;/m0../s1
InChIKeyURANAWBGXXCIIQ-UJXPALLWSA-N
MW648.68 g/mol
LogP6.08
Rot. Bonds12

About 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride (PubChem CID 11585471) has the molecular formula C31H35Cl2N3O4S2 and a molecular weight of 648.68 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride
PubChem CID11585471
Molecular FormulaC31H35Cl2N3O4S2
Molecular Weight648.68 g/mol
Exact Mass647.14
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride
SMILESCC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(=O)(=O)c1cccnc1.Cl.Cl
InChIInChI=1S/C31H33N3O4S2.2ClH/c1-22(2)39-30-19-26(14-15-28(30)31(36)34-40(37,38)27-9-6-17-32-20-27)24-12-10-23(11-13-24)16-18-33-21-29(35)25-7-4-3-5-8-25;;/h3-15,17,19-20,22,29,33,35H,16,18,21H2,1-2H3,(H,34,36);2*1H/t29-;;/m0../s1
InChIKeyURANAWBGXXCIIQ-UJXPALLWSA-N
XLogP6.08
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.68
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;dihydrochloride
CID 42639653
4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide
CID 44565932
5-(Aminosulfonyl)-2-{[2-(hydroxymethyl)phenyl]thio}-N-(pyridin-2-ylmethyl)benzamide
CID 46887938
4''-(2-{[(2R)-2-Hydroxy-2-pyridin-3-ylethyl]amino}ethyl)-3-(isopropylsulfanyl)-N-(methylsulfonyl)biphenyl-4-carboxamide Dihydrochloride
CID 42639654
4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid
CID 11487400
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide
CID 11585472
4-Phenyl-3-(pyridin-2-ylmethylsulfanyl)-5-sulfamoylbenzoic acid
CID 21546883
N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide;dihydrochloride
CID 23569011
N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide
CID 23569012
4-Benzyl-3-(4-pyridylethylthio)-5-sulfamylbenzoic acid
CID 53991723
4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide
CID 58129088
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride
CID 67097865

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride (CID 11585471) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride is CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(=O)(=O)c1cccnc1.Cl.Cl.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride?
The InChIKey is URANAWBGXXCIIQ-UJXPALLWSA-N. The full InChI is InChI=1S/C31H33N3O4S2.2ClH/c1-22(2)39-30-19-26(14-15-28(30)31(36)34-40(37,38)27-9-6-17-32-20-27)24-12-10-23(11-13-24)16-18-33-21-29(35)25-7-4-3-5-8-25;;/h3-15,17,19-20,22,29,33,35H,16,18,21H2,1-2H3,(H,34,36);2*1H/t29-;;/m0../s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride?
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride has a molecular weight of 648.68 g/mol, XLogP of 6.08, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanyl-N-pyridin-3-ylsulfonylbenzamide;dihydrochloride is sourced from PubChem (CID 11585471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).